3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 0 0 0 0 0 0999 V2000
2.1420 0.2169 -0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3436 0.0123 0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8522 -2.1036 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 -1.0721 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4704 -1.7297 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6427 0.2867 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6032 -1.5348 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 -1.6123 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5727 1.4653 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0005 -1.1974 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2754 2.7320 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 1.6572 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 0.6907 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 2.1889 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 -3.0740 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8325 -2.2491 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0892 -1.0516 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8831 -1.4170 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4954 0.2907 -1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 -1.6223 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6353 -2.5534 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9812 -0.8176 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6701 -1.3816 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6899 -1.6255 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 -1.6194 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3584 3.1941 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1372 2.5558 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0983 3.4449 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5484 2.3898 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 0.7471 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8292 2.0336 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 2.5780 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 2.5333 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3610 2.5587 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2E)-3,7-dimethylocta-2,6-dienyl] acetate
4.2 InChl
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
4.3 InChlKey
HIGQPQRQIQDZMP-DHZHZOJOSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCOC(=O)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/COC(=O)C)/C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
